3-(6-bromo-1,3-benzothiazol-2-yl)cyclobutan-1-one

C11H8BrNOS — CID 67145925

IUPAC3-(6-bromo-1,3-benzothiazol-2-yl)cyclobutan-1-one
SMILESO=C1CC(c2nc3ccc(Br)cc3s2)C1
InChIInChI=1S/C11H8BrNOS/c12-7-1-2-9-10(5-7)15-11(13-9)6-3-8(14)4-6/h1-2,5-6H,3-4H2
InChIKeyZMLOBPVPZZPHKH-UHFFFAOYSA-N
MW282.16 g/mol
LogP3.51
Rot. Bonds1

About 3-(6-bromo-1,3-benzothiazol-2-yl)cyclobutan-1-one

3-(6-bromo-1,3-benzothiazol-2-yl)cyclobutan-1-one (PubChem CID 67145925) has the molecular formula C11H8BrNOS and a molecular weight of 282.16 g/mol. Its IUPAC name is 3-(6-bromo-1,3-benzothiazol-2-yl)cyclobutan-1-one.

Molecular Properties

Compound Name3-(6-bromo-1,3-benzothiazol-2-yl)cyclobutan-1-one
PubChem CID67145925
Molecular FormulaC11H8BrNOS
Molecular Weight282.16 g/mol
Exact Mass280.95
IUPAC Name3-(6-bromo-1,3-benzothiazol-2-yl)cyclobutan-1-one
SMILESO=C1CC(c2nc3ccc(Br)cc3s2)C1
InChIInChI=1S/C11H8BrNOS/c12-7-1-2-9-10(5-7)15-11(13-9)6-3-8(14)4-6/h1-2,5-6H,3-4H2
InChIKeyZMLOBPVPZZPHKH-UHFFFAOYSA-N
XLogP3.51
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.16
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-1,3-benzothiazol-2-yl)cyclobutan-1-one?
The IUPAC name of 3-(6-bromo-1,3-benzothiazol-2-yl)cyclobutan-1-one (CID 67145925) is 3-(6-bromo-1,3-benzothiazol-2-yl)cyclobutan-1-one.
What is the SMILES notation for 3-(6-bromo-1,3-benzothiazol-2-yl)cyclobutan-1-one?
The canonical SMILES for 3-(6-bromo-1,3-benzothiazol-2-yl)cyclobutan-1-one is O=C1CC(c2nc3ccc(Br)cc3s2)C1.
What is the InChIKey of 3-(6-bromo-1,3-benzothiazol-2-yl)cyclobutan-1-one?
The InChIKey is ZMLOBPVPZZPHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNOS/c12-7-1-2-9-10(5-7)15-11(13-9)6-3-8(14)4-6/h1-2,5-6H,3-4H2.
What are the key properties of 3-(6-bromo-1,3-benzothiazol-2-yl)cyclobutan-1-one?
3-(6-bromo-1,3-benzothiazol-2-yl)cyclobutan-1-one has a molecular weight of 282.16 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-1,3-benzothiazol-2-yl)cyclobutan-1-one is sourced from PubChem (CID 67145925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).